4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C9H10N4OS — CID 782156

IUPAC4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C9H10N4OS/c1-14-7-5-3-2-4-6(7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15)
InChIKeyLIXZCJPZWGBBKO-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.33
Rot. Bonds2

About 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 782156) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID782156
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C9H10N4OS/c1-14-7-5-3-2-4-6(7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15)
InChIKeyLIXZCJPZWGBBKO-UHFFFAOYSA-N
XLogP1.33
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 782156) is 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LIXZCJPZWGBBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-14-7-5-3-2-4-6(7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15).
What are the key properties of 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 222.27 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 782156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).